ChemSpider 2D Image | {3-(4-Hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl}methyl 3,4-dimethoxybenzoate | C34H30O13

{3-(4-Hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl}methyl 3,4-dimethoxybenzoate

  • Molecular FormulaC34H30O13
  • Average mass646.594 Da
  • Monoisotopic mass646.168640 Da
  • ChemSpider ID24647913

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{3-(4-Hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl}methyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
{3-(4-Hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl}methyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de {3-(4-hydroxy-3-méthoxyphényl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromén-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl}méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, [6-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-1,4-benzodioxin-2-yl]methyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 878.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 282.3±27.8 °C
Index of Refraction: 1.647
Molar Refractivity: 163.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 701.24
ACD/KOC (pH 5.5): 3763.22
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 227.56
ACD/KOC (pH 7.4): 1221.18
Polar Surface Area: 180 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 448.7±3.0 cm3

Click to predict properties on the Chemicalize site


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